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Dear users
I am having trouble finding the Isomer Shift of Fe atom
Could someone help me.
Dr. Antonio V. of Santo
I am having trouble finding the Isomer Shift of Fe atom
Could someone help me.
http://link.aps.org/doi/10.1103/PhysRevB.76.155118
http://link.aps.org/doi/10.1103/PhysRevB.60.4576
Stefaan
DDear Antonio
The isomer shift can be determined by:
IS=alpha(rho(Fe) - rho(Fe_reference).
rho(): stands for the density at the nucleus
Additionally you need a good alpha coefficient, which converts from
e/(a.u)^3 to mm/s.
For complete details see:
Ch. Spiel, P. Blaha, K.Schwarz: Density
I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?
DDear Antonio
The isomer shift can be determined by:
IS=alpha(rho(Fe) - rho(Fe_reference).
rho(): stands for the density at the nucleus
Additionally you need a good alpha coefficient, which converts from
e/(a.u)^3 to
I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?
As this equation shows:
IS=alpha(rho(Fe) - rho(Fe_reference).
rho(): stands for the density at the nucleus
the isomer shift is a difference. Hence, you cannot find it directly in
the output. You need two calculations
I have copied this file and complied it. But still i am getting this error.
Did you copy the new executable ???
File copied.
cd $WIENROOT/SRC_symmetry
make
cp symmetry ..
I checked with diffident version 09.2, 10.1, and 11.1 all of them were
doing same thing.
Please tell me if i have to do
I know, the problem is that using analysi I'm not finding the ROTxxx.
Where do I find the ROT?
I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?
As this equation shows:
IS=alpha(rho(Fe) - rho(Fe_reference).
rho(): stands for the density at the nucleus
the
to resolve this problem.
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at the case.scf file
In case of having doubts:
grep :RTO case.scf
Regards
Ricardo
I know, the problem is that using analysi I'm not finding the ROTxxx.
Where do I find the ROT?
I'm in doubt, where I find the isomer shift WIEN2K? What is the exit?
As this equation shows:
I know, the problem is that using analysi I'm not finding the ROTxxx.
Where do I find the ROT?
:RTO (not ROT). The xxx is meant to indicate an atom number (:RTO001,
:RTO002, etc.).
If you don't find it by w2web, try the command line (grep :RTO001 case.scf)
Stefaan
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Send me your case.outputst file to my private email.
Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar:
Dear Blaha
First of all, Thank you for your quick reply.
I have done all the steps you mentioned in the previous e-mail.
Unfortunately i am getting same error.
Best wishes
Rostam
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